methyl 4-({[(3S,5S)-1-(naphthalen-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 654411
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O3/c1-19(2)30-27(32)26-15-25(29-16-20-8-12-23(13-9-20)28(33)34-3)18-31(26)17-21-10-11-22-6-4-5-7-24(22)14-21/h4-14,19,25-26,29H,15-18H2,1-3H3,(H,30,32)/t25-,26-/m0/s1
• InChIKey: YDAGMEPYGLCMGY-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-1-(naphthalen-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-5-(isopropylcarbamoyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3S,5S)-5-[(isopropylamino)carbonyl]-1-(2-naphthylmethyl)-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.495313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88192946
• LogD (pH = 7.4): 2.492707
• Log P: 4.095924
• 摩尔折射率: 134.696 cm^3
• 极化性: 53.824326 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -4.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7